Aktuelle Masterarbeitsthemen der Forschungsgruppe Computational Pharmacy
Current Master's Theses-Projects of the Research Group Computational Pharmacy
| Forschungsgebiet Research Field | Kontakt Betreuer/in Contact Supervisor | MSc Pharmazie | MSc Drug Sciences | Bemerkungen Comments |
|---|---|---|---|---|
| Relating peptide folding to target affinity | Roman Aschwanden | yes | yes | |
| Investigating the influence of water molecules and networks on peptide binding | Roman Aschwanden | yes | yes | |
| From in silico to in vitro: Predicting new peptide inhibitors and testing binding affinity with established assays. | Roman Aschwanden PD Dr. Martin Smieško Stephanie Vogt Prof. Dr. Daniel Ricklin | no | yes | Cooperation with Computational Pharmacy group, Prof. Dr. Daniel Ricklin |
| Generation of novel small molecule inhibitors based on small cyclic peptides | PD Dr. Martin Smieško | yes | yes | |
| Towards a Closed Loop System for the Design, Synthesis and Evaluation of Peptide-Based Serine Protease Inhibitors | Prof. Dr. Markus Lill | yes | yes | Cooperation with Computational Pharmacy group, Prof. Dr. Daniel Ricklin |
| Using artificial intelligence for next generation modeling of protein-ligand interactions | yes | yes | ||
| Exploring the accuracy of various docking methods for off-target prediction | PD Dr. Martin Smieško | yes | yes | |
| Comprehensive physico-chemical and toxicological characterization of polymer building blocks (oligomers) using in silico methods | PD Dr. Martin Smieško | yes | yes | |
| Development of methods and models for off-target binding prediction | PD Dr. Martin Smieško | yes | yes | |
| Improving molecular docking results using deep learning | Manuel Sellner Prof. Dr. Markus Lill | yes | yes | |
| Exploration of the Free Energy Perturbation method for accurate prediction of binding free energy for toxicity prediction | Jacek Kędzierski | yes | yes | |
| Elucidating ligand exchange between Retinoic-Acid Receptor and Retinoic Acid Binding Protein 2 by molecular dynamics simulations | Roman Aschwanden | yes | yes | |
| Accuracy of free-energy methods in binding free energy calculation of compstatin and its anlogues | Roman Aschwanden | no | yes |